Dependence of the Intermolecular Electrostatic Interaction Energy on the Level of Theory and the Basis Set †
✍ Scribed by Volkov, Anatoliy; King, Harry F.; Coppens, Philip
- Book ID
- 120974626
- Publisher
- American Chemical Society
- Year
- 2005
- Tongue
- English
- Weight
- 659 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1549-9618
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📜 SIMILAR VOLUMES
## Abstract The intermolecular interaction energies of the deprotonated hydrogen‐bonded complexes F^−^(HF), F^−^(H~2~O), F^−^(NH~3~), Cl^−^(HF), SH^−^(HF), H~2~P^−^(HF), OH^−^(H~2~O), OH^−^(H~2~O)~2~, OH^−^(NH~3~), Cl^−^(H~2~O), SH^−^(H~2~O), H~2~P^−^(H~2~O), Cl^−^(NH~3~), SH^−^(NH~3~), H~2~P^−^(NH
General guidelines for development of small but efficient basis sets for intermolecular interaction calculations have been proposed and tested for simple model systems. It has been demonstrated that the use of overlap matched atomic orbitals (OMAO) leads to significant improvement in the first-order
Recent conclusions regarding molecular gmmetrres and the apparent failure of electrostatic potentials to predict protonation sites. were obtained because unwarranted significance was given to small numerical differences. It is shown that these conclusions can be fuily reversed by calculations with a